 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | S(CC(=O)Nc1ccc(cc1C)C)C=1NC(=O)c2c(n(nc2)-c2ccc(S(=O)(=O)N)c c2)N=1 |
| InChI: | InChI=1/C21H20N6O4S2/c1-12-3-8-17(13(2)9-12)24-18(28)11-32-21-25-19-16(20(29)26-21)10-23-27(19)14-4-6-15(7-5-14)33(22,30)31/h3-10H,11H2,1-2H3,(H,24,28)(H2,22,30,31)(H,25,26,29) |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=74.2956 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.561 g/mol | logS: -6.56189 | SlogP: 2.23934 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0329707 | Sterimol/B1: 3.18977 | Sterimol/B2: 3.56106 | Sterimol/B3: 7.24488 | |||
| Sterimol/B4: 7.47788 | Sterimol/L: 18.2425 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 740.719 | Positive charged surface: 394.517 | Negative charged surface: 346.202 | Volume: 413 | |||
| Hydrophobic surface: 444.886 | Hydrophilic surface: 295.833 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
